2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C20H30IN3O3S — CID 111897524

IUPAC2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1ccc(C)s1.I
InChIInChI=1S/C20H29N3O3S.HI/c1-6-21-20(23-13-16-9-8-14(3)27-16)22-12-15-10-17(24-4)19(26-7-2)18(11-15)25-5;/h8-11H,6-7,12-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyVYEUOQVYFJJZII-UHFFFAOYSA-N
MW519.45 g/mol
LogP4.35
Rot. Bonds9

About 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111897524) has the molecular formula C20H30IN3O3S and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111897524
Molecular FormulaC20H30IN3O3S
Molecular Weight519.45 g/mol
Exact Mass519.11
IUPAC Name2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1ccc(C)s1.I
InChIInChI=1S/C20H29N3O3S.HI/c1-6-21-20(23-13-16-9-8-14(3)27-16)22-12-15-10-17(24-4)19(26-7-2)18(11-15)25-5;/h8-11H,6-7,12-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyVYEUOQVYFJJZII-UHFFFAOYSA-N
XLogP4.35
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897862
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522544
N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111897870
1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111132478
N-ethyl-2-[4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111897871
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898154
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111245284
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846767
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925
ethyl 4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111899008
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587546
1-cyclopropyl-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110988261

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111897524) is 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1ccc(C)s1.I.
What is the InChIKey of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is VYEUOQVYFJJZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S.HI/c1-6-21-20(23-13-16-9-8-14(3)27-16)22-12-15-10-17(24-4)19(26-7-2)18(11-15)25-5;/h8-11H,6-7,12-13H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 519.45 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111897524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).